Publications associées à Règle de l'octet

Development of Hetero-Vinylbenziodoxolone Reagents for Applications in Synthetic Methodology and Biomolecule Functionalization

Among the numerous existing chemical motifs, alkenes, alkynes, enol ethers and enamides, with an unsaturated carbon-carbon bond, are versatile functional groups that are found in many natural products and bioactive compounds. They are widely used as valuab ...

EPFL2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Giovanni Borghi, Ngoc Linh Nguyen, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Amer Chemical Soc2023

Search for long-lasting electronic coherence using on-the-fly ab initio semiclassical dynamics

Jiri Vanicek, Alan Scheidegger, Nikolay Golubev

Using a combination of high-level ab initio electronic structure methods with efficient on-the-fly semiclassical evaluation of nuclear dynamics, we performed a massive scan of small polyatomic molecules searching for a long-lasting oscillatory dynamics of ...

AIP Publishing2022

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

Core-Valence Attosecond Transient Absorption Spectroscopy of Polyatomic Molecules

Jiri Vanicek, Nikolay Golubev

Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped by the slow nuclear rearrangement on a femtosecond timescale which makes real ...

2021

Band alignment at beta-Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations

Alfredo Pasquarello, Sai Lyu

The band alignment and the chemical bonding at the beta -Ga2O3/AlN and beta -Ga2O3/GaN interfaces are studied through hybrid functional calculations. We construct realistic slab models with III-O (III = Al, Ga) bonds dominating the chemical bonding at both ...

2020

Local structural investigation of hafnia-zirconia polymorphs in powders and thin films by X-ray absorption spectroscopy

Reinis Ignatans

Despite increasing attention for the recently found ferro- and antiferroelectric properties, the polymorphism in hafnia- and zirconia-based thin films is still not sufficiently understood. In the present work, we show that it is important to have a good qu ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Orientational ordering of water in extended hydration shells of cations is ion-specific and is correlated directly with viscosity and hydration free energy

Yixing Chen, Sylvie Roke, Halil Ibrahim Okur, Chung-Wen Liang

Specific ion effects in aqueous solutions are investigated at the molecular, nanoscopic and macroscopic levels. Femtosecond elastic second harmonic scattering (fs-ESHS) is used here to assess the chemical effects of ions on molecular and nanoscopic length ...

2017

Molecular mechanism of NDMA formation from N,N-dimethylsulfamide during ozonation: Quantum chemical insights into a bromide-catalyzed pathway

Urs von Gunten, Jeremy Samuel Arey, Daniela Trogolo, Michèle Bernadette Heeb, Brijesh Kumar Mishra

During ozonation of drinking water, the fungicide metabolite NN-dimethyIsulfamide (DMS) can be transformed into a highly toxic product, N-nitrosodimethylamine (NDMA). We used quantum chemical computations and stopped-flow experiments to evaluate a chemical ...

Amer Chemical Soc2015

Exploration of zeroth-order Wavefunctions and Energies for Intramolecular Symmetry-Adapted Perturbation Theory

Anne-Clémence Corminboeuf, Jérôme Florian Gonthier

Non-covalent interactions occur between and within all molecules and have a profound impact on structural and electronic phenomena in chemistry, biology, and material science. Understanding the nature of inter-and intramolecular interactions is essential n ...

Amer Inst Physics2014